Molecule

ID:2187

General Information
Structure
Molecular Formula
C₁₉H₁₈O₆
Molecular Mass
342.34262
Exact Mass
342.1103383
Charge
0
InChI
InChI=1S/C19H18O6/c20-18(21)14(8-12-4-2-1-3-5-12)15(19(22)23)9-13-6-7-16-17(10-13)25-11-24-16/h1-7,10,14-15H,8-9,11H2,(H,20,21)(H,22,23)/t14-,15-/m0/s1
InChIKey
ASEJDWRSZYAIOT-GJZGRUSLSA-N
Canonic Smiles
OC(=O)[C@H]([C@@H](C(=O)O)Cc1ccccc1)Cc1ccc2c(c1)OCO2
Isomeric Smiles
[C@H](C(=O)O)(Cc1ccccc1)[C@@H](C(=O)O)Cc1cc2OCOc2cc1
Calculated Properties
JChem
Acid pKa
3.615919
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.3352617
LogD (pH = 7.4)
-1.6732911
Log P
3.4674683
Molar Refractivity
87.8449
Polarizability
34.5029
Polar Surface Area
93.06
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.38
LOG S
-3.34
Solubility (Water)
1.56e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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